1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride

C5HF12NO6S3 — CID 58852815

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5HF12NO6S3/c6-1(7,3(10,11)25(17,19)20)2(8,9)4(12,13)26(21,22)18-27(23,24)5(14,15)16/h18H
InChIKeyYPRJJDBEXNOZTN-UHFFFAOYSA-N
MW495.24 g/mol
LogP1.51
Rot. Bonds7

About 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride

1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride (PubChem CID 58852815) has the molecular formula C5HF12NO6S3 and a molecular weight of 495.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride
PubChem CID58852815
Molecular FormulaC5HF12NO6S3
Molecular Weight495.24 g/mol
Exact Mass494.88
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5HF12NO6S3/c6-1(7,3(10,11)25(17,19)20)2(8,9)4(12,13)26(21,22)18-27(23,24)5(14,15)16/h18H
InChIKeyYPRJJDBEXNOZTN-UHFFFAOYSA-N
XLogP1.51
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride (CID 58852815) is 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride is O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride?
The InChIKey is YPRJJDBEXNOZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF12NO6S3/c6-1(7,3(10,11)25(17,19)20)2(8,9)4(12,13)26(21,22)18-27(23,24)5(14,15)16/h18H.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride?
1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride has a molecular weight of 495.24 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-(trifluoromethylsulfonylsulfamoyl)butane-1-sulfonyl fluoride is sourced from PubChem (CID 58852815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).